CID 459713

8-acetamido-5-amino-6-(methylthio)quinoline

Structural Information

Molecular Formula
C12H13N3OS
SMILES
CC(=O)NC1=CC(=C(C2=C1N=CC=C2)N)SC
InChI
InChI=1S/C12H13N3OS/c1-7(16)15-9-6-10(17-2)11(13)8-4-3-5-14-12(8)9/h3-6H,13H2,1-2H3,(H,15,16)
InChIKey
KSICPQPXAOXQCU-UHFFFAOYSA-N
Compound name
N-(5-amino-6-methylsulfanylquinolin-8-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

247.07793 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08521 152.5
[M+Na]+ 270.06715 161.3
[M-H]- 246.07065 155.7
[M+NH4]+ 265.11175 169.8
[M+K]+ 286.04109 156.7
[M+H-H2O]+ 230.07519 145.6
[M+HCOO]- 292.07613 170.1
[M+CH3COO]- 306.09178 198.3
[M+Na-2H]- 268.05260 156.4
[M]+ 247.07738 153.9
[M]- 247.07848 153.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe